bond/react: create atoms error check

check that post-reaction template has 'Coords' section if it has 'CreateIDs' section
This commit is contained in:
Jacob Gissinger
2022-10-22 00:16:22 -04:00
parent b44e353d4a
commit 007e6ffd95

View File

@ -3937,6 +3937,8 @@ void FixBondReact::CreateAtoms(char *line, int myrxn)
sscanf(line,"%d",&tmp);
create_atoms[tmp-1][myrxn] = 1;
}
if (twomol->xflag == 0)
error->one(FLERR,"Fix bond/react: 'Coords' section required in post-reaction template when creating new atoms");
}
void FixBondReact::CustomCharges(int ifragment, int myrxn)